REMARK Name = BDB019120 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.054 1.920 0.136 0.00 0.00 +0.174 A ATOM 2 C LIG 1 -0.635 0.612 -0.079 0.00 0.00 +0.092 A ATOM 3 N LIG 1 0.738 0.690 -0.236 0.00 0.00 -0.270 N ATOM 4 C LIG 1 1.565 -0.436 -0.399 0.00 0.00 +0.202 A ATOM 5 N LIG 1 1.040 -1.628 -0.474 0.00 0.00 -0.223 NA ATOM 6 C LIG 1 -0.333 -1.721 -0.371 0.00 0.00 +0.125 A ATOM 7 C LIG 1 1.075 2.015 -0.228 0.00 0.00 +0.207 A ATOM 8 C LIG 1 -1.194 -0.697 -0.174 0.00 0.00 +0.027 A ATOM 9 N LIG 1 0.037 2.780 0.015 0.00 0.00 -0.228 NA ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 -2.626 -1.042 -0.161 0.00 0.00 -0.014 A ATOM 11 C LIG 1 -3.213 -1.606 0.982 0.00 0.00 +0.010 A ATOM 12 C LIG 1 -4.569 -1.938 0.987 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -5.336 -1.715 -0.160 0.00 0.00 +0.088 A ATOM 14 C LIG 1 -4.768 -1.146 -1.302 0.00 0.00 +0.027 A ATOM 15 C LIG 1 -3.411 -0.816 -1.302 0.00 0.00 +0.010 A BRANCH 13 16 ATOM 16 S LIG 1 -7.065 -2.122 -0.153 0.00 0.00 -0.006 S ATOM 17 O LIG 1 -7.723 -1.269 -1.125 0.00 0.00 -0.170 OA ATOM 18 O LIG 1 -7.507 -2.157 1.228 0.00 0.00 -0.170 OA ATOM 19 C LIG 1 -7.089 -3.783 -0.776 0.00 0.00 +0.200 C ENDBRANCH 13 16 ENDBRANCH 8 10 BRANCH 1 20 ATOM 20 C LIG 1 -2.398 2.413 0.450 0.00 0.00 +0.360 C ATOM 21 O LIG 1 -3.338 1.701 0.783 0.00 0.00 -0.243 OA BRANCH 20 22 ATOM 22 O LIG 1 -2.485 3.774 0.345 0.00 0.00 -0.460 OA BRANCH 22 24 ATOM 23 C LIG 1 -3.713 5.817 0.485 0.00 0.00 +0.048 C ATOM 24 C LIG 1 -3.775 4.311 0.651 0.00 0.00 +0.229 C ENDBRANCH 22 24 ENDBRANCH 20 22 ENDBRANCH 1 20 BRANCH 4 25 ATOM 25 N LIG 1 2.931 -0.297 -0.498 0.00 0.00 -0.310 N ATOM 26 H LIG 1 3.298 -1.173 -0.866 0.00 0.00 +0.149 HD BRANCH 25 27 ATOM 27 C LIG 1 3.690 0.043 0.702 0.00 0.00 +0.143 C BRANCH 27 28 ATOM 28 C LIG 1 5.140 0.191 0.351 0.00 0.00 +0.012 A ATOM 29 C LIG 1 6.011 -0.892 0.274 0.00 0.00 +0.005 A ATOM 30 C LIG 1 5.761 -2.342 0.463 0.00 0.00 +0.080 C ATOM 31 C LIG 1 7.206 -2.840 0.517 0.00 0.00 +0.234 C ATOM 32 O LIG 1 8.060 -1.880 -0.146 0.00 0.00 -0.491 OA ATOM 33 C LIG 1 7.338 -0.716 -0.099 0.00 0.00 +0.124 A ATOM 34 C LIG 1 7.859 0.523 -0.413 0.00 0.00 +0.049 A ATOM 35 C LIG 1 7.006 1.624 -0.337 0.00 0.00 +0.042 A ATOM 36 C LIG 1 5.668 1.451 0.038 0.00 0.00 +0.129 A ATOM 37 F LIG 1 4.874 2.531 0.091 0.00 0.00 -0.205 F ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 4 25 TORSDOF 8